PlantaeDB Logo
Login Sign-up

2-[[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)phenol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 3d233c0b-412c-40c3-bc57-aa11bf376ed3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 2-[[7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3
InChI Key AGBYBGPUAJZWDY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H44O4
Molecular Weight 504.70 g/mol
Exact Mass 504.32395988 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.16
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)phenol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.7225 72.25%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.8245 82.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9877 98.77%
P-glycoprotein inhibitior + 0.8083 80.83%
P-glycoprotein substrate - 0.5881 58.81%
CYP3A4 substrate + 0.6954 69.54%
CYP2C9 substrate + 0.6420 64.20%
CYP2D6 substrate - 0.6624 66.24%
CYP3A4 inhibition - 0.6344 63.44%
CYP2C9 inhibition - 0.7385 73.85%
CYP2C19 inhibition - 0.5144 51.44%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition + 0.7507 75.07%
CYP2C8 inhibition + 0.8977 89.77%
CYP inhibitory promiscuity - 0.6621 66.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8043 80.43%
Carcinogenicity (trinary) Non-required 0.6852 68.52%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7004 70.04%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7656 76.56%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5046 50.46%
skin sensitisation - 0.8093 80.93%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8794 87.94%
Acute Oral Toxicity (c) III 0.6677 66.77%
Estrogen receptor binding + 0.7801 78.01%
Androgen receptor binding + 0.7067 70.67%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.7889 78.89%
Aromatase binding + 0.7715 77.15%
PPAR gamma + 0.6525 65.25%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.30% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.67% 91.49%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.09% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.97% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.39% 96.09%
CHEMBL240 Q12809 HERG 90.35% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.87% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.85% 92.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.79% 97.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.50% 91.03%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 87.93% 91.43%
CHEMBL1937 Q92769 Histone deacetylase 2 86.11% 94.75%
CHEMBL4208 P20618 Proteasome component C5 85.51% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.42% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.06% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.40% 96.69%
CHEMBL2039 P27338 Monoamine oxidase B 83.09% 92.51%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.00% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.90% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.50% 93.99%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.61% 85.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.41% 83.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.92% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.19% 91.07%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Magnolia obovata

Cross-Links

Top
PubChem 14432030
LOTUS LTS0060385
wikiData Q104911694